Detailed information for compound 1175557

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 630.507 | Formula: C29H26O16
  • H donors: 1 H acceptors: 7 LogP: 1.96 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1c(OC(=O)C)cc2c3c1oc(=O)c1c3c(oc2=O)c(c(c1)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1OC(=O)C)OC(=O)C)OC(=O)C)O
  • InChi: 1S/C29H26O16/c1-9-21(40-11(3)31)25(41-12(4)32)26(42-13(5)33)29(38-9)43-16-7-14-18-19-15(27(35)44-23(18)20(16)34)8-17(39-10(2)30)22(37-6)24(19)45-28(14)36/h7-9,21,25-26,29,34H,1-6H3/t9-,21-,25+,26+,29-/m0/s1
  • InChiKey: LJEVVVVGGOFJIO-PCRZXULGSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Plasmodium vivax hypothetical protein, conserved 0.0041 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0 0.5
Mycobacterium ulcerans two component transcriptional regulator 0.0624 1 1
Onchocerca volvulus 0.0041 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0041 0 0.5
Echinococcus multilocularis geminin 0.0181 0.2394 1
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0 0.5
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0624 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0192 0.0804
Schistosoma mansoni hypothetical protein 0.0181 0.2394 1
Leishmania major hypothetical protein, conserved 0.0041 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0192 0.0804
Mycobacterium tuberculosis Possible nitrate/nitrite response transcriptional regulatory protein NarL 0.0624 1 1
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.0624 1 1
Schistosoma mansoni hypothetical protein 0.0181 0.2394 1
Mycobacterium ulcerans putative regulatory protein 0.0624 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0 0.5
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.0624 1 1
Onchocerca volvulus 0.0041 0 0.5
Onchocerca volvulus 0.0041 0 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0192 0.0804
Toxoplasma gondii ABC1 family protein 0.0041 0 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0192 0.0804
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0192 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0192 0.0804
Trichomonas vaginalis penicillin-binding protein, putative 0.0041 0 0.5
Echinococcus granulosus geminin 0.0181 0.2394 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.0624 1 1
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.0624 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0041 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0041 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0624 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0192 0.0804
Trichomonas vaginalis esterase, putative 0.0041 0 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0192 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.0624 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0192 0.0804
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0265 0.3834 0.3834
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.0624 1 1

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human Lu1 cells after 72 hrs by sulforhodamine B assay ChEMBL. 18271551
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B assay ChEMBL. 18271551
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human Col2 cells after 72 hrs by sulforhodamine B assay ChEMBL. 18271551
ED50 (functional) > 5 ug ml-1 Cytotoxicity against human KB cells after 72 hrs by sulforhodamine B assay ChEMBL. 18271551
ED50 (functional) > 5 ug ml-1 Cytotoxicity against mouse P388 cells after 72 hrs by sulforhodamine B assay ChEMBL. 18271551
Inhibition (binding) = 51 % Inhibition of HIV1 reverse transcriptase at 200 ug/ml ChEMBL. 18271551

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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